REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ohy_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 I N 3.188 123.757 120.570 -0.001 0.000 2.325 4 I HA 0.228 4.398 4.170 0.000 0.000 0.291 4 I C -0.214 175.903 176.117 -0.001 0.000 1.019 4 I CA -0.425 60.874 61.300 -0.001 0.000 1.302 4 I CB 1.103 39.102 38.000 -0.001 0.000 1.401 4 I HN 0.088 nan 8.210 nan 0.000 0.485 5 R N 6.234 126.734 120.500 -0.001 0.000 2.368 5 R HA 0.627 4.967 4.340 0.000 0.000 0.302 5 R C -0.998 175.301 176.300 -0.002 0.000 1.002 5 R CA -0.486 55.614 56.100 -0.001 0.000 0.929 5 R CB 1.136 31.436 30.300 -0.001 0.000 1.073 5 R HN 0.600 nan 8.270 nan 0.000 0.464 6 I N -0.008 120.561 120.570 -0.002 0.000 2.478 6 I HA 0.472 4.642 4.170 0.000 0.000 0.287 6 I C -0.925 175.190 176.117 -0.003 0.000 1.042 6 I CA -0.672 60.626 61.300 -0.003 0.000 1.067 6 I CB 2.033 40.031 38.000 -0.003 0.000 1.233 6 I HN 0.258 nan 8.210 nan 0.000 0.431 7 K N 5.814 126.211 120.400 -0.005 0.000 2.110 7 K HA 0.638 4.958 4.320 0.000 0.000 0.263 7 K C -1.106 175.488 176.600 -0.009 0.000 0.975 7 K CA -0.683 55.600 56.287 -0.006 0.000 0.895 7 K CB 2.231 34.726 32.500 -0.009 0.000 1.060 7 K HN 0.608 nan 8.250 nan 0.000 0.448 8 L N 3.626 124.845 121.223 -0.006 0.000 2.457 8 L HA 0.321 4.661 4.340 0.000 0.000 0.252 8 L C 0.173 177.036 176.870 -0.012 0.000 1.132 8 L CA -0.228 54.607 54.840 -0.009 0.000 0.938 8 L CB 0.910 42.970 42.059 0.001 0.000 1.246 8 L HN 0.379 nan 8.230 nan 0.000 0.476 9 R N 0.385 120.863 120.500 -0.036 0.000 2.571 9 R HA 0.888 5.228 4.340 0.000 0.000 0.259 9 R C 0.546 176.780 176.300 -0.110 0.000 1.226 9 R CA -0.169 55.892 56.100 -0.065 0.000 1.157 9 R CB 0.734 30.982 30.300 -0.087 0.000 1.220 9 R HN 0.563 nan 8.270 nan 0.000 0.605 10 G N -1.075 107.590 108.800 -0.225 0.000 2.260 10 G HA2 -0.045 3.915 3.960 0.000 0.000 0.250 10 G HA3 -0.045 3.915 3.960 0.000 0.000 0.250 10 G C -0.701 173.950 174.900 -0.416 0.000 1.340 10 G CA -0.679 44.215 45.100 -0.343 0.000 1.056 10 G HN 0.502 nan 8.290 nan 0.000 0.471 11 F N -0.351 119.657 119.950 0.096 0.000 2.009 11 F HA 0.374 4.901 4.527 0.000 0.000 0.228 11 F C 0.732 176.664 175.800 0.220 0.000 1.168 11 F CA 0.081 58.162 58.000 0.135 0.000 1.286 11 F CB 0.184 39.233 39.000 0.081 0.000 1.725 11 F HN 0.359 nan 8.300 nan 0.000 0.418 12 D N 1.105 121.710 120.400 0.342 0.000 2.502 12 D HA -0.068 4.572 4.640 0.000 0.000 0.249 12 D C 0.982 177.333 176.300 0.084 0.000 1.188 12 D CA 0.447 54.549 54.000 0.170 0.000 0.890 12 D CB 0.226 41.065 40.800 0.066 0.000 1.140 12 D HN 0.383 nan 8.370 nan 0.000 0.505 13 H N 3.125 122.179 119.070 -0.027 0.000 2.556 13 H HA 0.049 4.605 4.556 0.000 0.000 0.268 13 H C 1.180 176.445 175.328 -0.105 0.000 0.996 13 H CA 0.443 56.371 56.048 -0.200 0.000 1.157 13 H CB 0.380 29.779 29.762 -0.604 0.000 1.355 13 H HN 0.366 nan 8.280 nan 0.000 0.597 14 K N 1.338 121.462 120.400 -0.460 0.000 2.166 14 K HA -0.055 4.265 4.320 0.000 0.000 0.201 14 K C 2.256 178.782 176.600 -0.124 0.000 1.052 14 K CA 1.161 57.258 56.287 -0.316 0.000 0.969 14 K CB 0.334 32.648 32.500 -0.310 0.000 0.761 14 K HN 0.358 nan 8.250 nan 0.000 0.459 15 T N -0.569 113.935 114.554 -0.083 0.000 2.901 15 T HA -0.042 4.308 4.350 0.000 0.000 0.252 15 T C 1.822 176.515 174.700 -0.012 0.000 1.035 15 T CA 0.176 62.257 62.100 -0.032 0.000 1.142 15 T CB -0.299 68.562 68.868 -0.012 0.000 0.869 15 T HN 0.095 nan 8.240 nan 0.000 0.442 16 L N 1.516 122.742 121.223 0.004 0.000 2.349 16 L HA -0.027 4.313 4.340 0.000 0.000 0.220 16 L C 1.537 178.417 176.870 0.017 0.000 1.130 16 L CA 2.219 57.073 54.840 0.022 0.000 0.791 16 L CB -0.976 41.118 42.059 0.060 0.000 0.918 16 L HN 0.419 nan 8.230 nan 0.000 0.444 17 D N -1.339 119.066 120.400 0.008 0.000 2.388 17 D HA 0.078 4.718 4.640 0.000 0.000 0.208 17 D C 2.094 178.396 176.300 0.004 0.000 1.035 17 D CA 0.809 54.817 54.000 0.013 0.000 0.875 17 D CB 0.558 41.378 40.800 0.032 0.000 0.984 17 D HN 0.308 nan 8.370 nan 0.000 0.508 18 A N 0.179 122.996 122.820 -0.006 0.000 1.855 18 A HA -0.061 4.259 4.320 0.000 0.000 0.213 18 A C 2.151 179.733 177.584 -0.004 0.000 1.195 18 A CA 1.546 53.579 52.037 -0.007 0.000 0.610 18 A CB -0.781 18.211 19.000 -0.015 0.000 0.837 18 A HN 0.285 nan 8.150 nan 0.000 0.444 19 S N -0.317 115.381 115.700 -0.004 0.000 2.555 19 S HA 0.277 4.747 4.470 0.000 0.000 0.230 19 S C 1.427 176.027 174.600 -0.001 0.000 0.978 19 S CA 0.863 59.061 58.200 -0.003 0.000 0.934 19 S CB -0.184 63.014 63.200 -0.003 0.000 0.766 19 S HN 0.822 nan 8.310 nan 0.000 0.533 20 A N 0.295 123.116 122.820 0.002 0.000 2.308 20 A HA 0.335 4.655 4.320 0.000 0.000 0.217 20 A C 1.949 179.535 177.584 0.003 0.000 1.216 20 A CA 0.105 52.144 52.037 0.003 0.000 0.864 20 A CB -0.189 18.816 19.000 0.008 0.000 0.902 20 A HN 0.548 nan 8.150 nan 0.000 0.499 21 Q N -0.584 119.217 119.800 0.002 0.000 2.392 21 Q HA 0.032 4.372 4.340 0.000 0.000 0.219 21 Q C 1.894 177.894 176.000 0.000 0.000 0.895 21 Q CA 0.265 56.069 55.803 0.001 0.000 0.929 21 Q CB 0.084 28.822 28.738 0.001 0.000 1.077 21 Q HN 0.377 nan 8.270 nan 0.000 0.532 22 K N 1.355 121.754 120.400 -0.001 0.000 2.057 22 K HA -0.081 4.239 4.320 0.000 0.000 0.207 22 K C 1.207 177.807 176.600 -0.001 0.000 1.049 22 K CA 0.958 57.245 56.287 -0.001 0.000 0.931 22 K CB -0.219 32.280 32.500 -0.002 0.000 0.714 22 K HN 0.309 nan 8.250 nan 0.000 0.440 23 I N 1.547 122.116 120.570 -0.001 0.000 3.496 23 I HA -0.078 4.092 4.170 0.000 0.000 0.301 23 I C 0.938 177.055 176.117 -0.000 0.000 1.217 23 I CA -0.019 61.281 61.300 -0.001 0.000 1.258 23 I CB 0.041 38.040 38.000 -0.001 0.000 1.047 23 I HN -0.166 nan 8.210 nan 0.000 0.502 24 V N -0.108 119.807 119.914 0.000 0.000 3.221 24 V HA 0.022 4.142 4.120 0.000 0.000 0.254 24 V C 1.653 177.748 176.094 0.000 0.000 1.586 24 V CA 0.366 62.666 62.300 0.000 0.000 1.074 24 V CB 0.641 32.465 31.823 0.001 0.000 0.912 24 V HN 0.377 nan 8.190 nan 0.000 0.426 25 E N 0.882 121.082 120.200 -0.000 0.000 2.389 25 E HA 0.302 4.652 4.350 0.000 0.000 0.199 25 E C 1.606 178.206 176.600 -0.000 0.000 0.978 25 E CA 0.813 57.213 56.400 -0.000 0.000 0.912 25 E CB 0.510 30.209 29.700 -0.000 0.000 0.907 25 E HN 0.466 nan 8.360 nan 0.000 0.494 26 A N 0.684 123.503 122.820 -0.001 0.000 2.390 26 A HA 0.497 4.817 4.320 0.000 0.000 0.232 26 A C 1.754 179.337 177.584 -0.001 0.000 1.233 26 A CA 0.408 52.445 52.037 -0.001 0.000 0.907 26 A CB 0.281 19.281 19.000 -0.001 0.000 0.967 26 A HN 0.182 nan 8.150 nan 0.000 0.512 27 A N -0.389 122.431 122.820 -0.001 0.000 2.252 27 A HA 0.222 4.542 4.320 0.000 0.000 0.213 27 A C 1.943 179.526 177.584 -0.000 0.000 1.188 27 A CA 0.167 52.203 52.037 -0.001 0.000 0.863 27 A CB -0.073 18.926 19.000 -0.001 0.000 0.893 27 A HN 0.388 nan 8.150 nan 0.000 0.495 28 R N -0.279 120.221 120.500 -0.000 0.000 2.100 28 R HA 0.038 4.378 4.340 0.000 0.000 0.220 28 R C 2.265 178.564 176.300 -0.000 0.000 1.091 28 R CA 1.044 57.143 56.100 -0.000 0.000 0.986 28 R CB -0.179 30.121 30.300 -0.000 0.000 0.888 28 R HN 0.492 nan 8.270 nan 0.000 0.444 29 R N 1.370 121.869 120.500 -0.000 0.000 2.189 29 R HA -0.054 4.286 4.340 0.000 0.000 0.218 29 R C 1.514 177.814 176.300 -0.000 0.000 1.074 29 R CA 1.662 57.762 56.100 -0.000 0.000 0.991 29 R CB 0.054 30.354 30.300 -0.001 0.000 0.883 29 R HN 0.167 nan 8.270 nan 0.000 0.457 30 S N -1.637 114.063 115.700 -0.001 0.000 2.575 30 S HA 0.305 4.775 4.470 0.000 0.000 0.215 30 S C 0.831 175.431 174.600 -0.001 0.000 0.966 30 S CA 0.067 58.266 58.200 -0.001 0.000 0.911 30 S CB 0.852 64.052 63.200 -0.001 0.000 0.780 30 S HN 0.603 nan 8.310 nan 0.000 0.514 31 G N 1.157 109.957 108.800 -0.000 0.000 2.249 31 G HA2 0.355 4.315 3.960 0.000 0.000 0.089 31 G HA3 0.355 4.315 3.960 0.000 0.000 0.089 31 G C -0.065 174.835 174.900 -0.000 0.000 1.206 31 G CA -0.275 44.825 45.100 -0.000 0.000 1.190 31 G HN 0.955 nan 8.290 nan 0.000 0.454 32 A N 0.048 122.868 122.820 -0.000 0.000 2.433 32 A HA 0.518 4.838 4.320 0.000 0.000 0.250 32 A C 0.673 178.257 177.584 -0.000 0.000 1.113 32 A CA 0.959 52.996 52.037 -0.000 0.000 0.794 32 A CB -0.225 18.774 19.000 -0.000 0.000 1.067 32 A HN 0.712 nan 8.150 nan 0.000 0.510 33 Q N -1.029 118.771 119.800 0.000 0.000 2.340 33 Q HA 0.465 4.805 4.340 0.000 0.000 0.249 33 Q C -1.167 174.833 176.000 0.000 0.000 0.957 33 Q CA -0.196 55.607 55.803 0.000 0.000 0.882 33 Q CB 1.287 30.025 28.738 0.000 0.000 1.235 33 Q HN 0.448 nan 8.270 nan 0.000 0.439 34 V N 2.411 122.325 119.914 0.000 0.000 2.376 34 V HA 0.126 4.246 4.120 0.000 0.000 0.287 34 V C -0.243 175.852 176.094 0.001 0.000 1.015 34 V CA -0.798 61.502 62.300 0.000 0.000 0.834 34 V CB 1.545 33.368 31.823 0.000 0.000 1.001 34 V HN 0.895 nan 8.190 nan 0.000 0.428 35 S N 3.948 119.649 115.700 0.001 0.000 2.571 35 S HA 0.281 4.751 4.470 0.000 0.000 0.297 35 S C 0.923 175.524 174.600 0.002 0.000 1.234 35 S CA 0.032 58.232 58.200 0.001 0.000 1.120 35 S CB 0.500 63.700 63.200 0.001 0.000 0.923 35 S HN 1.201 nan 8.310 nan 0.000 0.504 36 G N 3.615 112.416 108.800 0.002 0.000 2.846 36 G HA2 0.255 4.215 3.960 0.000 0.000 0.257 36 G HA3 0.255 4.215 3.960 0.000 0.000 0.257 36 G C -2.640 172.262 174.900 0.003 0.000 1.253 36 G CA -1.215 43.886 45.100 0.002 0.000 0.918 36 G HN 0.626 nan 8.290 nan 0.000 0.597 37 P HA 0.153 nan 4.420 nan 0.000 0.263 37 P C 0.065 177.368 177.300 0.006 0.000 1.247 37 P CA 0.199 63.302 63.100 0.005 0.000 0.876 37 P CB -0.005 31.698 31.700 0.006 0.000 0.928 38 I N 2.566 123.140 120.570 0.007 0.000 2.315 38 I HA 0.499 4.669 4.170 0.000 0.000 0.291 38 I C -2.388 173.735 176.117 0.011 0.000 1.006 38 I CA -3.013 58.292 61.300 0.007 0.000 1.265 38 I CB 1.654 39.658 38.000 0.006 0.000 1.387 38 I HN 0.095 nan 8.210 nan 0.000 0.475 39 P HA 0.258 nan 4.420 nan 0.000 0.274 39 P C -0.305 177.006 177.300 0.019 0.000 1.504 39 P CA -0.352 62.759 63.100 0.017 0.000 1.011 39 P CB 0.704 32.411 31.700 0.011 0.000 1.366 40 L N 3.496 124.733 121.223 0.022 0.000 2.475 40 L HA 0.672 5.012 4.340 0.000 0.000 0.253 40 L C -1.986 174.900 176.870 0.027 0.000 1.198 40 L CA -2.229 52.623 54.840 0.020 0.000 0.814 40 L CB -0.915 41.154 42.059 0.015 0.000 1.134 40 L HN 0.107 nan 8.230 nan 0.000 0.478 41 P HA 0.064 nan 4.420 nan 0.000 0.267 41 P C -0.657 176.656 177.300 0.021 0.000 1.200 41 P CA -0.086 63.025 63.100 0.018 0.000 0.772 41 P CB 0.457 32.161 31.700 0.008 0.000 0.855 42 T N 3.847 118.412 114.554 0.019 0.000 2.817 42 T HA 0.218 4.568 4.350 0.000 0.000 0.293 42 T C 0.618 175.297 174.700 -0.036 0.000 0.964 42 T CA -0.517 61.579 62.100 -0.007 0.000 1.085 42 T CB 0.283 69.139 68.868 -0.019 0.000 0.921 42 T HN 0.179 nan 8.240 nan 0.000 0.502 43 R N 3.281 123.758 120.500 -0.038 0.000 2.593 43 R HA 0.280 4.620 4.340 0.000 0.000 0.282 43 R C -0.478 175.802 176.300 -0.033 0.000 1.300 43 R CA -0.290 55.796 56.100 -0.023 0.000 1.221 43 R CB -0.153 30.146 30.300 -0.001 0.000 1.157 43 R HN 0.391 nan 8.270 nan 0.000 0.555 44 V N 3.684 123.566 119.914 -0.053 0.000 2.686 44 V HA 0.162 4.282 4.120 0.000 0.000 0.295 44 V C 0.979 177.037 176.094 -0.060 0.000 1.055 44 V CA -0.002 62.252 62.300 -0.075 0.000 1.050 44 V CB 0.950 32.716 31.823 -0.096 0.000 0.984 44 V HN 0.398 nan 8.190 nan 0.000 0.482 45 R N 4.696 125.146 120.500 -0.083 0.000 2.363 45 R HA 0.411 4.751 4.340 0.000 0.000 0.297 45 R C -0.533 175.586 176.300 -0.303 0.000 1.208 45 R CA -0.396 55.665 56.100 -0.066 0.000 1.121 45 R CB 1.108 31.456 30.300 0.081 0.000 1.124 45 R HN 0.650 nan 8.270 nan 0.000 0.561 46 R N 2.886 123.210 120.500 -0.293 0.000 2.346 46 R HA 0.456 4.796 4.340 0.000 0.000 0.311 46 R C -0.608 175.493 176.300 -0.332 0.000 0.983 46 R CA -0.394 55.414 56.100 -0.486 0.000 0.880 46 R CB 0.975 31.070 30.300 -0.342 0.000 1.100 46 R HN 0.217 nan 8.270 nan 0.000 0.453 47 F N -1.396 118.556 119.950 0.003 0.000 2.578 47 F HA 0.507 5.034 4.527 0.000 0.000 0.311 47 F C -0.508 175.322 175.800 0.049 0.000 1.094 47 F CA -1.133 56.888 58.000 0.034 0.000 0.923 47 F CB 1.549 40.585 39.000 0.060 0.000 1.230 47 F HN 0.141 nan 8.300 nan 0.000 0.450 48 T N 2.456 117.161 114.554 0.252 0.000 2.855 48 T HA 0.719 5.069 4.350 0.000 0.000 0.281 48 T C -0.835 173.939 174.700 0.123 0.000 1.007 48 T CA -0.644 61.565 62.100 0.180 0.000 1.009 48 T CB 2.024 70.997 68.868 0.174 0.000 0.983 48 T HN 0.566 nan 8.240 nan 0.000 0.455 49 V N 3.650 123.592 119.914 0.046 0.000 2.823 49 V HA 0.435 4.555 4.120 0.000 0.000 0.312 49 V C -0.491 175.597 176.094 -0.009 0.000 1.072 49 V CA -1.112 61.213 62.300 0.041 0.000 0.937 49 V CB 2.025 33.903 31.823 0.091 0.000 1.013 49 V HN 0.734 nan 8.190 nan 0.000 0.430 50 I N 4.077 124.656 120.570 0.015 0.000 2.421 50 I HA 0.284 4.454 4.170 0.000 0.000 0.291 50 I C 1.718 177.849 176.117 0.024 0.000 1.089 50 I CA 0.391 61.699 61.300 0.013 0.000 1.354 50 I CB -0.207 37.815 38.000 0.035 0.000 1.413 50 I HN 0.705 nan 8.210 nan 0.000 0.513 51 R N 4.089 124.586 120.500 -0.006 0.000 2.134 51 R HA -0.156 4.184 4.340 0.000 0.000 0.248 51 R C 1.169 177.476 176.300 0.013 0.000 1.143 51 R CA 1.474 57.571 56.100 -0.005 0.000 0.957 51 R CB -0.213 30.064 30.300 -0.037 0.000 0.867 51 R HN 0.813 nan 8.270 nan 0.000 0.441 52 G N 1.276 110.090 108.800 0.023 0.000 2.403 52 G HA2 0.148 4.108 3.960 0.000 0.000 0.259 52 G HA3 0.148 4.108 3.960 0.000 0.000 0.259 52 G C -1.920 173.067 174.900 0.145 0.000 1.244 52 G CA -1.008 44.117 45.100 0.041 0.000 0.849 52 G HN 0.152 nan 8.290 nan 0.000 0.532 53 P HA 0.143 nan 4.420 nan 0.000 0.258 53 P C -0.494 176.991 177.300 0.307 0.000 1.559 53 P CA 0.194 63.390 63.100 0.159 0.000 0.855 53 P CB -0.018 31.733 31.700 0.086 0.000 1.594 54 F N 0.387 120.413 119.950 0.126 0.000 2.009 54 F HA 0.348 4.875 4.527 0.000 0.000 0.224 54 F C -0.700 175.152 175.800 0.087 0.000 1.300 54 F CA -0.635 57.432 58.000 0.111 0.000 1.145 54 F CB 0.385 39.466 39.000 0.136 0.000 2.109 54 F HN -0.432 nan 8.300 nan 0.000 0.106 55 K N 1.518 121.809 120.400 -0.180 0.000 2.540 55 K HA 0.380 4.700 4.320 0.000 0.000 0.218 55 K C -1.547 174.769 176.600 -0.473 0.000 1.017 55 K CA -0.147 55.891 56.287 -0.416 0.000 1.029 55 K CB 0.458 32.537 32.500 -0.702 0.000 1.348 55 K HN 0.378 nan 8.250 nan 0.000 0.508 56 H N 2.123 121.166 119.070 -0.044 0.000 2.562 56 H HA 0.104 4.660 4.556 0.000 0.000 0.230 56 H C 0.299 175.609 175.328 -0.030 0.000 1.415 56 H CA -0.476 55.560 56.048 -0.020 0.000 1.454 56 H CB 0.785 30.555 29.762 0.012 0.000 1.716 56 H HN 0.240 nan 8.280 nan 0.000 0.538 57 K N 0.532 120.939 120.400 0.011 0.000 2.160 57 K HA -0.091 4.229 4.320 0.000 0.000 0.206 57 K C 0.410 177.010 176.600 0.001 0.000 1.047 57 K CA 1.084 57.368 56.287 -0.004 0.000 0.930 57 K CB 0.255 32.737 32.500 -0.031 0.000 0.720 57 K HN 0.561 nan 8.250 nan 0.000 0.450 58 D N 0.107 120.515 120.400 0.014 0.000 2.348 58 D HA -0.055 4.585 4.640 0.000 0.000 0.272 58 D C 0.087 176.381 176.300 -0.010 0.000 1.237 58 D CA 0.163 54.163 54.000 -0.000 0.000 1.042 58 D CB -0.120 40.685 40.800 0.008 0.000 1.117 58 D HN 0.053 nan 8.370 nan 0.000 0.548 59 S N -0.045 115.639 115.700 -0.025 0.000 3.594 59 S HA -0.239 4.231 4.470 0.000 0.000 0.157 59 S C 0.500 175.060 174.600 -0.066 0.000 0.330 59 S CA 0.381 58.550 58.200 -0.052 0.000 1.475 59 S CB -1.126 62.051 63.200 -0.038 0.000 1.120 59 S HN 0.469 nan 8.310 nan 0.000 0.285 60 R N 1.094 121.532 120.500 -0.102 0.000 2.603 60 R HA 0.653 4.993 4.340 0.000 0.000 0.231 60 R C -0.156 176.021 176.300 -0.205 0.000 1.263 60 R CA -1.100 54.929 56.100 -0.119 0.000 1.102 60 R CB 0.692 30.929 30.300 -0.105 0.000 1.527 60 R HN 0.571 nan 8.270 nan 0.000 0.554 61 E N 0.252 120.315 120.200 -0.229 0.000 2.272 61 E HA 0.253 4.603 4.350 0.000 0.000 0.269 61 E C -1.523 174.798 176.600 -0.464 0.000 0.877 61 E CA -0.808 55.386 56.400 -0.343 0.000 0.755 61 E CB 1.543 31.088 29.700 -0.259 0.000 1.192 61 E HN 0.816 nan 8.360 nan 0.000 0.422 62 H N 1.742 120.494 119.070 -0.531 0.000 2.851 62 H HA 0.536 5.092 4.556 0.000 0.000 0.372 62 H C -1.222 173.719 175.328 -0.645 0.000 1.158 62 H CA -1.022 54.674 56.048 -0.586 0.000 1.159 62 H CB 1.014 30.623 29.762 -0.255 0.000 1.757 62 H HN 0.179 nan 8.280 nan 0.000 0.546 63 F N 0.216 120.199 119.950 0.055 0.000 2.572 63 F HA 0.360 4.887 4.527 0.000 0.000 0.342 63 F C 0.262 175.821 175.800 -0.402 0.000 1.064 63 F CA -1.081 56.862 58.000 -0.095 0.000 1.008 63 F CB 1.533 40.555 39.000 0.036 0.000 1.303 63 F HN 0.742 nan 8.300 nan 0.000 0.492 64 E N -0.003 120.130 120.200 -0.112 0.000 2.299 64 E HA 0.667 5.017 4.350 0.000 0.000 0.265 64 E C -1.838 174.634 176.600 -0.214 0.000 0.911 64 E CA -1.043 55.191 56.400 -0.277 0.000 0.789 64 E CB 2.526 32.120 29.700 -0.177 0.000 1.246 64 E HN 0.496 nan 8.360 nan 0.000 0.427 65 L N 1.973 123.062 121.223 -0.223 0.000 2.488 65 L HA 0.353 4.693 4.340 0.000 0.000 0.250 65 L C -0.845 175.968 176.870 -0.096 0.000 1.280 65 L CA -0.314 54.443 54.840 -0.138 0.000 0.929 65 L CB 0.624 42.676 42.059 -0.011 0.000 1.200 65 L HN 0.538 nan 8.230 nan 0.000 0.495 66 R N 1.950 122.380 120.500 -0.116 0.000 2.357 66 R HA 0.220 4.560 4.340 0.000 0.000 0.330 66 R C -0.356 175.862 176.300 -0.137 0.000 1.102 66 R CA 0.031 56.017 56.100 -0.190 0.000 0.974 66 R CB 0.066 30.214 30.300 -0.252 0.000 1.002 66 R HN 0.448 nan 8.270 nan 0.000 0.463 67 T N 4.280 118.806 114.554 -0.047 0.000 2.997 67 T HA 0.133 4.483 4.350 0.000 0.000 0.311 67 T C -0.258 174.396 174.700 -0.078 0.000 1.079 67 T CA -0.514 61.636 62.100 0.083 0.000 0.982 67 T CB -0.113 68.832 68.868 0.129 0.000 1.032 67 T HN 0.455 nan 8.240 nan 0.000 0.581 68 H N 2.212 121.355 119.070 0.122 0.000 2.615 68 H HA 0.370 4.926 4.556 0.000 0.000 0.363 68 H C 0.690 176.037 175.328 0.032 0.000 1.148 68 H CA -0.162 55.928 56.048 0.070 0.000 1.401 68 H CB 0.655 30.472 29.762 0.093 0.000 1.461 68 H HN 0.360 nan 8.280 nan 0.000 0.588 69 N N 1.446 120.233 118.700 0.144 0.000 2.328 69 N HA 0.486 5.226 4.740 0.000 0.000 0.299 69 N C -0.892 174.656 175.510 0.064 0.000 1.179 69 N CA -0.766 52.327 53.050 0.072 0.000 0.793 69 N CB 2.601 41.111 38.487 0.038 0.000 1.366 69 N HN 0.496 nan 8.380 nan 0.000 0.493 70 R N 1.160 121.682 120.500 0.037 0.000 2.523 70 R HA 0.320 4.660 4.340 0.000 0.000 0.278 70 R C -1.857 174.452 176.300 0.014 0.000 1.150 70 R CA -0.580 55.536 56.100 0.027 0.000 0.987 70 R CB 0.980 31.297 30.300 0.028 0.000 1.232 70 R HN 0.347 nan 8.270 nan 0.000 0.424 71 L N 4.512 125.742 121.223 0.011 0.000 2.317 71 L HA 0.651 4.991 4.340 0.000 0.000 0.281 71 L C -1.182 175.691 176.870 0.005 0.000 1.024 71 L CA -0.527 54.317 54.840 0.007 0.000 0.810 71 L CB 2.123 44.185 42.059 0.006 0.000 1.240 71 L HN 0.393 nan 8.230 nan 0.000 0.427 72 V N 3.434 123.350 119.914 0.003 0.000 2.569 72 V HA 0.503 4.623 4.120 0.000 0.000 0.301 72 V C -1.137 174.958 176.094 0.001 0.000 1.044 72 V CA -0.891 61.410 62.300 0.002 0.000 0.874 72 V CB 1.882 33.707 31.823 0.002 0.000 1.002 72 V HN 0.612 nan 8.190 nan 0.000 0.424 73 D N 4.247 124.647 120.400 0.001 0.000 2.252 73 D HA 0.615 5.255 4.640 0.000 0.000 0.245 73 D C -0.494 175.806 176.300 0.000 0.000 1.009 73 D CA -0.220 53.780 54.000 0.001 0.000 0.870 73 D CB 2.446 43.247 40.800 0.001 0.000 1.251 73 D HN 0.511 nan 8.370 nan 0.000 0.460 74 I N 0.379 120.949 120.570 -0.000 0.000 2.433 74 I HA 0.335 4.505 4.170 0.000 0.000 0.292 74 I C 1.269 177.386 176.117 -0.000 0.000 1.001 74 I CA -0.846 60.453 61.300 -0.000 0.000 1.119 74 I CB 1.508 39.508 38.000 -0.000 0.000 1.289 74 I HN 0.407 nan 8.210 nan 0.000 0.438 75 I N 2.902 123.472 120.570 -0.000 0.000 2.233 75 I HA 0.069 4.239 4.170 0.000 0.000 0.243 75 I C 0.562 176.679 176.117 -0.000 0.000 1.093 75 I CA 1.172 62.472 61.300 -0.000 0.000 1.380 75 I CB -0.182 37.818 38.000 0.000 0.000 1.067 75 I HN 0.726 nan 8.210 nan 0.000 0.413 76 N N 1.532 120.232 118.700 -0.000 0.000 2.399 76 N HA 0.421 5.161 4.740 0.000 0.000 0.280 76 N C -2.748 172.762 175.510 -0.000 0.000 1.008 76 N CA -2.384 50.666 53.050 -0.000 0.000 0.894 76 N CB 1.690 40.176 38.487 -0.000 0.000 1.273 76 N HN 0.016 nan 8.380 nan 0.000 0.486 77 P HA 0.118 nan 4.420 nan 0.000 0.268 77 P C -0.861 176.438 177.300 -0.001 0.000 1.541 77 P CA -0.064 63.036 63.100 -0.001 0.000 1.093 77 P CB 0.019 31.718 31.700 -0.001 0.000 1.551 78 N N 2.730 121.430 118.700 -0.001 0.000 2.354 78 N HA 0.130 4.870 4.740 0.000 0.000 0.246 78 N C 1.128 176.637 175.510 -0.001 0.000 1.285 78 N CA -0.485 52.565 53.050 -0.001 0.000 0.925 78 N CB 0.935 39.421 38.487 -0.001 0.000 1.174 78 N HN 0.197 nan 8.380 nan 0.000 0.478 79 R N 0.944 121.444 120.500 -0.001 0.000 2.334 79 R HA 0.025 4.365 4.340 0.000 0.000 0.216 79 R C 1.187 177.486 176.300 -0.001 0.000 0.905 79 R CA 0.265 56.364 56.100 -0.001 0.000 1.064 79 R CB -0.110 30.189 30.300 -0.001 0.000 1.046 79 R HN 0.524 nan 8.270 nan 0.000 0.508 80 K N 0.590 120.990 120.400 -0.001 0.000 2.202 80 K HA -0.017 4.303 4.320 0.000 0.000 0.201 80 K C 1.743 178.343 176.600 -0.001 0.000 1.051 80 K CA 1.572 57.858 56.287 -0.001 0.000 0.977 80 K CB -0.100 32.399 32.500 -0.001 0.000 0.792 80 K HN 0.059 nan 8.250 nan 0.000 0.469 81 T N -0.757 113.796 114.554 -0.001 0.000 2.942 81 T HA 0.003 4.353 4.350 0.000 0.000 0.265 81 T C 1.681 176.380 174.700 -0.001 0.000 1.062 81 T CA 0.684 62.783 62.100 -0.001 0.000 1.139 81 T CB -0.254 68.613 68.868 -0.001 0.000 0.883 81 T HN 0.067 nan 8.240 nan 0.000 0.468 82 I N 1.735 122.304 120.570 -0.001 0.000 3.164 82 I HA 0.041 4.211 4.170 0.000 0.000 0.278 82 I C 2.136 178.252 176.117 -0.001 0.000 1.320 82 I CA 1.177 62.476 61.300 -0.001 0.000 1.422 82 I CB -1.005 36.994 38.000 -0.001 0.000 1.066 82 I HN 0.562 nan 8.210 nan 0.000 0.503 83 E N -0.085 120.114 120.200 -0.001 0.000 2.465 83 E HA -0.065 4.285 4.350 0.000 0.000 0.209 83 E C 1.824 178.423 176.600 -0.001 0.000 0.951 83 E CA 0.027 56.426 56.400 -0.001 0.000 0.997 83 E CB 0.466 30.165 29.700 -0.001 0.000 1.025 83 E HN 0.277 nan 8.360 nan 0.000 0.500 84 Q N 0.089 119.888 119.800 -0.001 0.000 2.096 84 Q HA 0.048 4.388 4.340 0.000 0.000 0.197 84 Q C 1.946 177.945 176.000 -0.002 0.000 0.964 84 Q CA 1.183 56.985 55.803 -0.002 0.000 0.838 84 Q CB 0.318 29.056 28.738 -0.001 0.000 0.906 84 Q HN 0.291 nan 8.270 nan 0.000 0.444 85 L N -1.484 119.738 121.223 -0.002 0.000 2.286 85 L HA 0.165 4.505 4.340 0.000 0.000 0.203 85 L C 1.946 178.814 176.870 -0.003 0.000 1.068 85 L CA 0.286 55.125 54.840 -0.002 0.000 0.811 85 L CB -0.276 41.781 42.059 -0.002 0.000 0.989 85 L HN 0.241 nan 8.230 nan 0.000 0.467 86 M N 0.684 120.283 119.600 -0.002 0.000 2.700 86 M HA -0.091 4.389 4.480 0.000 0.000 0.249 86 M C 1.523 177.822 176.300 -0.002 0.000 1.082 86 M CA 1.434 56.733 55.300 -0.003 0.000 1.077 86 M CB -0.425 32.174 32.600 -0.002 0.000 1.477 86 M HN 0.409 nan 8.290 nan 0.000 0.529 87 T N -4.233 110.320 114.554 -0.002 0.000 3.010 87 T HA 0.184 4.534 4.350 0.000 0.000 0.253 87 T C 0.353 175.052 174.700 -0.002 0.000 0.939 87 T CA -0.354 61.745 62.100 -0.002 0.000 0.910 87 T CB -0.180 68.687 68.868 -0.002 0.000 1.226 87 T HN 0.166 nan 8.240 nan 0.000 0.508 88 L N 3.890 125.111 121.223 -0.002 0.000 2.466 88 L HA 0.404 4.744 4.340 0.000 0.000 0.248 88 L C -1.093 175.775 176.870 -0.003 0.000 1.240 88 L CA -0.323 54.516 54.840 -0.002 0.000 1.180 88 L CB -0.482 41.576 42.059 -0.002 0.000 1.413 88 L HN 0.157 nan 8.230 nan 0.000 0.406 89 D N 4.003 124.401 120.400 -0.003 0.000 2.441 89 D HA 0.128 4.768 4.640 0.000 0.000 0.221 89 D C -0.066 176.232 176.300 -0.004 0.000 1.156 89 D CA -0.062 53.936 54.000 -0.004 0.000 0.896 89 D CB 1.572 42.369 40.800 -0.004 0.000 1.028 89 D HN 0.202 nan 8.370 nan 0.000 0.509 90 L N 4.783 126.004 121.223 -0.004 0.000 2.892 90 L HA 0.277 4.617 4.340 0.000 0.000 0.251 90 L C -2.361 174.507 176.870 -0.003 0.000 1.339 90 L CA -1.402 53.436 54.840 -0.003 0.000 0.900 90 L CB 0.670 42.728 42.059 -0.003 0.000 1.246 90 L HN 0.053 nan 8.230 nan 0.000 0.524 91 P HA 0.279 nan 4.420 nan 0.000 0.284 91 P C 0.566 177.865 177.300 -0.002 0.000 1.459 91 P CA -0.289 62.808 63.100 -0.005 0.000 0.982 91 P CB 1.501 33.195 31.700 -0.010 0.000 1.184 92 T N 1.736 116.291 114.554 0.002 0.000 2.737 92 T HA -0.014 4.336 4.350 0.000 0.000 0.265 92 T C 1.256 175.964 174.700 0.013 0.000 1.038 92 T CA 1.969 64.073 62.100 0.007 0.000 1.144 92 T CB -0.471 68.401 68.868 0.008 0.000 0.866 92 T HN 0.455 nan 8.240 nan 0.000 0.434 93 G N 0.837 109.646 108.800 0.016 0.000 4.238 93 G HA2 0.512 4.472 3.960 0.000 0.000 0.292 93 G HA3 0.512 4.472 3.960 0.000 0.000 0.292 93 G C -0.493 174.403 174.900 -0.008 0.000 1.036 93 G CA -0.237 44.878 45.100 0.025 0.000 0.812 93 G HN 0.441 nan 8.290 nan 0.000 0.489 94 V N 0.056 119.958 119.914 -0.019 0.000 2.769 94 V HA 0.681 4.801 4.120 0.000 0.000 0.312 94 V C -0.546 175.520 176.094 -0.046 0.000 1.058 94 V CA -0.880 61.398 62.300 -0.037 0.000 0.952 94 V CB 2.049 33.861 31.823 -0.018 0.000 1.019 94 V HN 0.269 nan 8.190 nan 0.000 0.445 95 E N 3.270 123.433 120.200 -0.062 0.000 2.266 95 E HA 0.689 5.039 4.350 0.000 0.000 0.268 95 E C -1.359 175.217 176.600 -0.040 0.000 0.879 95 E CA -0.577 55.791 56.400 -0.055 0.000 0.762 95 E CB 1.606 31.259 29.700 -0.078 0.000 1.199 95 E HN 0.598 nan 8.360 nan 0.000 0.422 96 I N 1.314 121.867 120.570 -0.028 0.000 2.534 96 I HA 0.523 4.693 4.170 0.000 0.000 0.286 96 I C -0.617 175.490 176.117 -0.017 0.000 1.094 96 I CA -0.854 60.434 61.300 -0.020 0.000 1.055 96 I CB 1.288 39.280 38.000 -0.014 0.000 1.225 96 I HN 0.398 nan 8.210 nan 0.000 0.435 97 E N 5.389 125.580 120.200 -0.015 0.000 2.280 97 E HA 0.691 5.041 4.350 0.000 0.000 0.264 97 E C -0.843 175.752 176.600 -0.008 0.000 1.064 97 E CA -0.719 55.673 56.400 -0.012 0.000 0.900 97 E CB 2.643 32.336 29.700 -0.012 0.000 1.123 97 E HN 0.583 nan 8.360 nan 0.000 0.418 98 I N 1.482 122.048 120.570 -0.007 0.000 2.534 98 I HA 0.221 4.391 4.170 0.000 0.000 0.286 98 I C -0.112 176.002 176.117 -0.004 0.000 1.094 98 I CA -0.463 60.834 61.300 -0.005 0.000 1.055 98 I CB 1.281 39.278 38.000 -0.005 0.000 1.225 98 I HN 0.054 nan 8.210 nan 0.000 0.435 99 K N 2.741 123.139 120.400 -0.003 0.000 2.261 99 K HA 0.874 5.194 4.320 0.000 0.000 0.242 99 K C -0.801 175.798 176.600 -0.002 0.000 1.083 99 K CA -0.782 55.503 56.287 -0.003 0.000 0.880 99 K CB 2.341 34.840 32.500 -0.002 0.000 1.353 99 K HN 0.581 nan 8.250 nan 0.000 0.486 100 T N -1.830 112.723 114.554 -0.002 0.000 2.937 100 T HA 0.801 5.151 4.350 0.000 0.000 0.297 100 T C -0.117 174.583 174.700 -0.001 0.000 0.991 100 T CA -0.786 61.314 62.100 -0.001 0.000 0.990 100 T CB 0.809 69.676 68.868 -0.001 0.000 0.991 100 T HN 0.616 nan 8.240 nan 0.000 0.440 101 V N 0.000 119.914 119.914 -0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556